UCSF

ZINC06188073

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2006 20 Yes

Popular Name: 8-(2-fluorophenyl)-1,3-dimethyl-7H-purine-2,6-dione 8-(2-fluorophenyl)-1,3-dimethyl-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 6.38 -12.14 1 6 0 73 274.255 1 ↓
Ref Reference (pH 7) 2.23 6.38 -10.98 1 6 0 73 274.255 1 ↓
Hi High (pH 8-9.5) 1.74 5.15 -45.24 0 6 -1 76 273.247 1 ↓
Mid Mid (pH 6-8) 2.23 6.69 -36.88 2 6 1 74 275.263 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 12.5 0.55 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 12.5 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.